Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited

F. Zipoli, M. Bernasconi () and R. Martoňák

The European Physical Journal B: Condensed Matter and Complex Systems, 2004, vol. 39, issue 1, 41-47

Abstract: We have introduced a new technique for constant-pressure molecular dynamics by combining the idea behind the Parrinello-Rahman scheme and the method by Iannuzzi, Laio and Parrinello [Phys. Rev. Lett. 90, 238302 (2003)], recently devised to deal with rare events. The new scheme is suitably devised to describe solid-solid phase transitions for which the primary order parameter is not the cell shape, but some internal structural coordinate. The method has been demonstrated by simulating the conversion of graphite into diamond at high pressure within a tight-binding model. Copyright Springer-Verlag Berlin/Heidelberg 2004

Date: 2004
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
http://hdl.handle.net/10.1140/epjb/e2004-00168-y (text/html)
Access to full text is restricted to subscribers.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:39:y:2004:i:1:p:41-47

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2004-00168-y

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().